tert-butyl N-[(2S)-1-hydroxy-1-iodo-3,3-dimethylbutan-2-yl]carbamate

C11H22INO3 — CID 87726897

IUPACtert-butyl N-[(2S)-1-hydroxy-1-iodo-3,3-dimethylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(O)I)C(C)(C)C
InChIInChI=1S/C11H22INO3/c1-10(2,3)7(8(12)14)13-9(15)16-11(4,5)6/h7-8,14H,1-6H3,(H,13,15)/t7-,8?/m1/s1
InChIKeyKEUZYSAAABVHGP-GVHYBUMESA-N
MW343.21 g/mol
LogP2.68
Rot. Bonds2

About tert-butyl N-[(2S)-1-hydroxy-1-iodo-3,3-dimethylbutan-2-yl]carbamate

tert-butyl N-[(2S)-1-hydroxy-1-iodo-3,3-dimethylbutan-2-yl]carbamate (PubChem CID 87726897) has the molecular formula C11H22INO3 and a molecular weight of 343.21 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-hydroxy-1-iodo-3,3-dimethylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-hydroxy-1-iodo-3,3-dimethylbutan-2-yl]carbamate
PubChem CID87726897
Molecular FormulaC11H22INO3
Molecular Weight343.21 g/mol
Exact Mass343.06
IUPAC Nametert-butyl N-[(2S)-1-hydroxy-1-iodo-3,3-dimethylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(O)I)C(C)(C)C
InChIInChI=1S/C11H22INO3/c1-10(2,3)7(8(12)14)13-9(15)16-11(4,5)6/h7-8,14H,1-6H3,(H,13,15)/t7-,8?/m1/s1
InChIKeyKEUZYSAAABVHGP-GVHYBUMESA-N
XLogP2.68
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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CID 85138928
tert-butyl N-(1-hydroxy-2-methylpropyl)carbamate
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tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
tert-butyl N-[(2S,3S,6R,7S)-3,6-dihydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octan-2-yl]carbamate
CID 11079337
tert-butyl N-[(2R,3S)-3,4-dimethylpentan-2-yl]carbamate
CID 174039144
methyl (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134857565
tert-butyl N-[3-hydroxy-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamate
CID 90203567
tert-butyl N-[(2S)-1-iodo-3-methylbutan-2-yl]carbamate
CID 11141505
methyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 103493270
tert-butyl N-[(2R)-3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamate
CID 21309305
(2R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 126969835
tert-butyl N-(1-cyano-1-hydroxypropan-2-yl)carbamate
CID 545704

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-hydroxy-1-iodo-3,3-dimethylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-hydroxy-1-iodo-3,3-dimethylbutan-2-yl]carbamate (CID 87726897) is tert-butyl N-[(2S)-1-hydroxy-1-iodo-3,3-dimethylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-hydroxy-1-iodo-3,3-dimethylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-hydroxy-1-iodo-3,3-dimethylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(O)I)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-hydroxy-1-iodo-3,3-dimethylbutan-2-yl]carbamate?
The InChIKey is KEUZYSAAABVHGP-GVHYBUMESA-N. The full InChI is InChI=1S/C11H22INO3/c1-10(2,3)7(8(12)14)13-9(15)16-11(4,5)6/h7-8,14H,1-6H3,(H,13,15)/t7-,8?/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-hydroxy-1-iodo-3,3-dimethylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-hydroxy-1-iodo-3,3-dimethylbutan-2-yl]carbamate has a molecular weight of 343.21 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-hydroxy-1-iodo-3,3-dimethylbutan-2-yl]carbamate is sourced from PubChem (CID 87726897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).